NMW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C7 | sing | 1.36Å | 1.37Å | |
| O5 | C21 | sing | 1.36Å | 1.37Å | |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C7 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C9 | sing | 1.51Å | 1.50Å | |
| O3 | C15 | doub | 1.22Å | 1.23Å | |
| C4 | C23 | sing | 1.51Å | 1.50Å | |
| C9 | N2 | sing | 1.47Å | 1.45Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | sing | 1.47Å | 1.49Å | |
| C15 | N2 | sing | 1.35Å | 1.35Å | |
| C16 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| N2 | C22 | sing | 1.47Å | 1.47Å | |
| C19 | O4 | sing | 1.36Å | 1.36Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C14 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| N1 | C13 | doub | 1.32Å | 1.35Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H110 | sing | 1.08Å | 1.08Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H120 | sing | 1.08Å | 1.08Å | |
| C13 | H130 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | O2 | C7 | 118.5° | 117.0° |
| O2 | C8 | H81 | 109.5° | 109.5° |
| O2 | C8 | H83 | 109.4° | 109.5° |
| O2 | C8 | H82 | 109.5° | 109.4° |
| O2 | C7 | C2 | 115.9° | 120.2° |
| O2 | C7 | C6 | 125.0° | 120.2° |
| O5 | C21 | C20 | 120.6° | 120.1° |
| O5 | C21 | C16 | 119.8° | 120.1° |
| C21 | O5 | HO5 | 109.5° | 114.0° |
| C2 | O1 | C1 | 116.7° | 117.0° |
| O1 | C2 | C7 | 116.5° | 120.2° |
| O1 | C2 | C3 | 123.9° | 120.2° |
| O1 | C1 | H11 | 109.5° | 109.5° |
| O1 | C1 | H13 | 109.4° | 109.5° |
| O1 | C1 | H12 | 109.5° | 109.5° |
| C2 | C7 | C6 | 119.0° | 119.6° |
| C7 | C2 | C3 | 119.6° | 119.6° |
| C7 | C6 | C5 | 121.1° | 120.5° |
| C7 | C6 | H6 | 119.5° | 119.7° |
| C2 | C3 | C4 | 120.9° | 120.7° |
| C2 | C3 | H3 | 119.5° | 119.7° |
| C6 | C5 | C4 | 119.5° | 119.9° |
| C6 | C5 | C9 | 120.4° | 117.7° |
| C5 | C6 | H6 | 119.4° | 119.8° |
| C20 | C21 | C16 | 119.5° | 119.7° |
| C21 | C20 | C19 | 120.1° | 120.1° |
| C21 | C20 | H20 | 120.0° | 120.0° |
| C21 | C16 | C15 | 116.9° | 120.1° |
| C21 | C16 | C17 | 119.8° | 119.7° |
| C20 | C19 | O4 | 119.4° | 119.9° |
| C20 | C19 | C18 | 120.3° | 120.2° |
| C19 | C20 | H20 | 119.9° | 120.0° |
| C3 | C4 | C5 | 119.8° | 119.6° |
| C3 | C4 | C23 | 120.7° | 117.6° |
| C4 | C3 | H3 | 119.6° | 119.7° |
| C4 | C5 | C9 | 120.0° | 122.4° |
| C5 | C4 | C23 | 119.5° | 122.8° |
| C5 | C9 | N2 | 110.4° | 109.7° |
| C5 | C9 | C10 | 109.8° | 109.4° |
| C5 | C9 | H9 | 108.1° | 109.4° |
| O3 | C15 | C16 | 118.8° | 120.0° |
| O3 | C15 | N2 | 123.6° | 120.0° |
| C4 | C23 | C22 | 111.6° | 110.9° |
| C4 | C23 | H232 | 108.9° | 109.1° |
| C4 | C23 | H231 | 108.9° | 109.2° |
| N2 | C9 | C10 | 111.6° | 109.5° |
| C9 | N2 | C15 | 118.5° | 121.3° |
| C9 | N2 | C22 | 122.6° | 117.3° |
| N2 | C9 | H9 | 108.8° | 109.4° |
| C9 | C10 | C14 | 119.7° | 120.4° |
| C9 | C10 | C11 | 122.1° | 120.4° |
| C10 | C9 | H9 | 108.0° | 109.4° |
| C16 | C15 | N2 | 117.1° | 120.0° |
| C15 | C16 | C17 | 123.2° | 120.1° |
| C15 | N2 | C22 | 118.7° | 121.3° |
| C16 | C17 | C18 | 120.3° | 120.0° |
| C16 | C17 | H17 | 119.8° | 120.0° |
| N2 | C22 | C23 | 113.9° | 107.9° |
| N2 | C22 | H221 | 108.4° | 109.8° |
| N2 | C22 | H222 | 108.4° | 109.8° |
| O4 | C19 | C18 | 120.2° | 119.9° |
| C19 | O4 | HO4 | 109.5° | 114.0° |
| C19 | C18 | C17 | 119.9° | 120.3° |
| C19 | C18 | H18 | 120.1° | 119.8° |
| C23 | C22 | H221 | 108.4° | 109.7° |
| C23 | C22 | H222 | 108.4° | 109.8° |
| C22 | C23 | H232 | 108.9° | 109.2° |
| C22 | C23 | H231 | 108.9° | 109.2° |
| C10 | C14 | N1 | 123.1° | 120.8° |
| C14 | C10 | C11 | 118.1° | 119.1° |
| C10 | C14 | H14 | 118.4° | 119.6° |
| C14 | N1 | C13 | 117.6° | 121.7° |
| N1 | C14 | H14 | 118.4° | 119.6° |
| C10 | C11 | C12 | 119.5° | 118.4° |
| C10 | C11 | H110 | 120.2° | 120.8° |
| C17 | C18 | H18 | 120.1° | 119.9° |
| C18 | C17 | H17 | 119.8° | 120.0° |
| N1 | C13 | C12 | 123.3° | 120.7° |
| N1 | C13 | H130 | 118.4° | 119.6° |
| C11 | C12 | C13 | 118.4° | 119.2° |
| C12 | C11 | H110 | 120.2° | 120.8° |
| C11 | C12 | H120 | 120.8° | 120.4° |
| C13 | C12 | H120 | 120.8° | 120.4° |
| C12 | C13 | H130 | 118.4° | 119.6° |
| H81 | C8 | H83 | 109.5° | 109.5° |
| H81 | C8 | H82 | 109.5° | 109.5° |
| H83 | C8 | H82 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.4° | 109.8° |
| H232 | C23 | H231 | 109.5° | 109.2° |
| H11 | C1 | H13 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H13 | C1 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | O2 | C7 | C2 | 160.2° | 180.0° |
| C8 | O2 | C7 | C6 | 20.2° | 0.3° |
| O2 | C8 | H81 | H83 | 120.0° | 120.0° |
| O2 | C8 | H81 | H82 | 120.0° | 120.0° |
| O2 | C8 | H83 | H82 | 120.0° | 119.9° |
| O2 | C7 | C2 | O1 | 0.1° | 0.1° |
| O2 | C7 | C2 | C6 | 179.6° | 179.7° |
| O2 | C7 | C2 | C3 | 179.8° | 179.8° |
| O2 | C7 | C6 | C5 | 179.0° | 179.7° |
| O2 | C7 | C6 | H6 | 1.1° | 0.3° |
| C7 | O2 | C8 | H81 | 180.0° | 179.9° |
| C7 | O2 | C8 | H83 | 60.0° | 59.9° |
| C7 | O2 | C8 | H82 | 60.0° | 60.0° |
| O5 | C21 | C20 | C16 | 177.3° | 180.0° |
| O5 | C21 | C20 | C19 | 179.3° | 180.0° |
| O5 | C21 | C16 | C15 | 3.6° | 0.0° |
| O5 | C21 | C16 | C17 | 179.0° | 179.7° |
| O5 | C21 | C20 | H20 | 0.7° | 0.1° |
| O1 | C2 | C7 | C3 | 179.9° | 179.7° |
| O1 | C2 | C7 | C6 | 179.8° | 179.8° |
| O1 | C2 | C3 | C4 | 179.7° | 179.8° |
| O1 | C2 | C3 | H3 | 0.3° | 0.0° |
| C2 | O1 | C1 | H11 | 180.0° | 59.9° |
| C2 | O1 | C1 | H13 | 60.0° | 60.0° |
| C2 | O1 | C1 | H12 | 60.0° | 180.0° |
| C1 | O1 | C2 | C7 | 150.3° | 180.0° |
| C1 | O1 | C2 | C3 | 29.5° | 0.3° |
| O1 | C1 | H11 | H13 | 120.0° | 120.0° |
| O1 | C1 | H11 | H12 | 120.0° | 120.1° |
| O1 | C1 | H13 | H12 | 120.0° | 120.0° |
| C2 | C7 | C6 | C5 | 1.4° | 0.0° |
| C7 | C2 | C3 | C4 | 0.4° | 0.5° |
| C2 | C7 | C6 | H6 | 178.6° | 180.0° |
| C7 | C2 | C3 | H3 | 179.6° | 179.7° |
| C6 | C7 | C2 | C3 | 0.1° | 0.4° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 2.3° | 0.4° |
| C7 | C6 | C5 | C9 | 177.9° | 179.4° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C2 | C3 | C4 | C23 | 179.9° | 179.8° |
| C6 | C5 | C4 | C3 | 1.7° | 0.3° |
| C6 | C5 | C4 | C9 | 175.6° | 179.8° |
| C6 | C5 | C4 | C23 | 178.6° | 179.4° |
| C6 | C5 | C9 | N2 | 148.0° | 169.1° |
| C6 | C5 | C9 | C10 | 88.5° | 49.0° |
| C6 | C5 | C9 | H9 | 29.1° | 70.9° |
| C21 | C20 | C19 | H20 | 180.0° | 179.9° |
| C20 | C21 | C16 | C15 | 179.0° | 180.0° |
| C20 | C21 | C16 | C17 | 3.7° | 0.3° |
| C21 | C20 | C19 | O4 | 178.8° | 180.0° |
| C21 | C20 | C19 | C18 | 0.2° | 0.1° |
| C20 | C21 | O5 | HO5 | 159.9° | 90.0° |
| C16 | C21 | C20 | C19 | 2.0° | 0.0° |
| C21 | C16 | C15 | O3 | 67.3° | 33.4° |
| C21 | C16 | C15 | C17 | 175.2° | 179.7° |
| C21 | C16 | C15 | N2 | 104.6° | 146.5° |
| C21 | C16 | C17 | C18 | 3.1° | 0.5° |
| C16 | C21 | O5 | HO5 | 17.3° | 90.0° |
| C16 | C21 | C20 | H20 | 177.9° | 179.9° |
| C21 | C16 | C17 | H17 | 176.9° | 179.7° |
| C20 | C19 | O4 | C18 | 178.6° | 180.0° |
| C20 | C19 | C18 | C17 | 0.9° | 0.2° |
| C20 | C19 | O4 | HO4 | 180.0° | 90.0° |
| C20 | C19 | C18 | H18 | 179.2° | 179.9° |
| C3 | C4 | C5 | C23 | 179.7° | 179.7° |
| C3 | C4 | C5 | C9 | 177.4° | 179.4° |
| C3 | C4 | C23 | C22 | 143.4° | 160.5° |
| C3 | C4 | C23 | H232 | 96.3° | 79.1° |
| C3 | C4 | C23 | H231 | 23.1° | 40.1° |
| C4 | C5 | C9 | N2 | 36.4° | 11.1° |
| C4 | C5 | C9 | C10 | 87.1° | 131.2° |
| C5 | C4 | C23 | C22 | 36.2° | 19.8° |
| C4 | C5 | C6 | H6 | 177.7° | 179.6° |
| C4 | C5 | C9 | H9 | 155.3° | 108.9° |
| C5 | C4 | C3 | H3 | 179.6° | 179.9° |
| C5 | C4 | C23 | H232 | 84.1° | 100.6° |
| C5 | C4 | C23 | H231 | 156.6° | 140.1° |
| C9 | C5 | C4 | C23 | 3.0° | 0.8° |
| C5 | C9 | N2 | C10 | 122.4° | 120.1° |
| C5 | C9 | N2 | H9 | 118.5° | 120.0° |
| C5 | C9 | C10 | H9 | 117.7° | 119.9° |
| C5 | C9 | N2 | C15 | 143.7° | 135.6° |
| C5 | C9 | N2 | C22 | 31.2° | 44.4° |
| C5 | C9 | C10 | C14 | 78.3° | 55.4° |
| C5 | C9 | C10 | C11 | 97.3° | 124.6° |
| C9 | C5 | C6 | H6 | 2.1° | 0.6° |
| O3 | C15 | N2 | C9 | 5.1° | 3.5° |
| O3 | C15 | C16 | N2 | 171.9° | 179.9° |
| O3 | C15 | C16 | C17 | 117.5° | 146.8° |
| O3 | C15 | N2 | C22 | 170.1° | 176.4° |
| C4 | C23 | C22 | N2 | 39.8° | 47.4° |
| C4 | C23 | C22 | H232 | 120.3° | 120.3° |
| C4 | C23 | C22 | H231 | 120.3° | 120.3° |
| C23 | C4 | C3 | H3 | 0.1° | 0.4° |
| C4 | C23 | C22 | H221 | 80.8° | 72.2° |
| C4 | C23 | C22 | H222 | 160.5° | 167.1° |
| C4 | C23 | H232 | H231 | 119.0° | 119.3° |
| N2 | C9 | C10 | H9 | 119.6° | 119.9° |
| C9 | N2 | C15 | C16 | 176.5° | 176.5° |
| C9 | N2 | C15 | C22 | 175.1° | 180.0° |
| C9 | N2 | C22 | C23 | 6.4° | 64.3° |
| N2 | C9 | C10 | C14 | 158.9° | 64.9° |
| N2 | C9 | C10 | C11 | 25.4° | 115.1° |
| C9 | N2 | C22 | H221 | 114.3° | 55.2° |
| C9 | N2 | C22 | H222 | 127.0° | 176.1° |
| C10 | C9 | N2 | C15 | 93.8° | 15.5° |
| C10 | C9 | N2 | C22 | 91.2° | 164.4° |
| C9 | C10 | C14 | C11 | 175.8° | 180.0° |
| C9 | C10 | C14 | N1 | 177.7° | 179.9° |
| C9 | C10 | C11 | C12 | 177.1° | 180.0° |
| C9 | C10 | C14 | H14 | 2.3° | 0.3° |
| C9 | C10 | C11 | H110 | 3.0° | 0.0° |
| C16 | C15 | N2 | C22 | 1.4° | 3.5° |
| C15 | C16 | C17 | C18 | 178.2° | 179.8° |
| C15 | C16 | C17 | H17 | 1.8° | 0.0° |
| N2 | C15 | C16 | C17 | 70.6° | 33.2° |
| C15 | N2 | C22 | C23 | 178.7° | 115.6° |
| C15 | N2 | C9 | H9 | 25.3° | 104.3° |
| C15 | N2 | C22 | H221 | 60.6° | 124.8° |
| C15 | N2 | C22 | H222 | 58.1° | 3.9° |
| C16 | C17 | C18 | C19 | 0.8° | 0.4° |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C16 | C17 | C18 | H18 | 179.2° | 179.8° |
| N2 | C22 | C23 | H221 | 120.7° | 119.6° |
| N2 | C22 | C23 | H222 | 120.7° | 119.6° |
| C22 | N2 | C9 | H9 | 149.7° | 75.7° |
| N2 | C22 | H221 | H222 | 118.0° | 120.8° |
| N2 | C22 | C23 | H232 | 80.5° | 72.9° |
| N2 | C22 | C23 | H231 | 160.2° | 167.8° |
| O4 | C19 | C18 | C17 | 179.4° | 179.8° |
| O4 | C19 | C20 | H20 | 1.2° | 0.1° |
| O4 | C19 | C18 | H18 | 0.6° | 0.0° |
| C19 | C18 | C17 | H18 | 180.0° | 179.8° |
| C18 | C19 | C20 | H20 | 179.8° | 180.0° |
| C18 | C19 | O4 | HO4 | 1.5° | 90.0° |
| C19 | C18 | C17 | H17 | 179.2° | 179.8° |
| C23 | C22 | H221 | H222 | 118.0° | 120.7° |
| C22 | C23 | H232 | H231 | 119.0° | 119.4° |
| C10 | C14 | N1 | H14 | 180.0° | 179.8° |
| C10 | C14 | N1 | C13 | 2.0° | 0.1° |
| C14 | C10 | C11 | C12 | 1.3° | 0.0° |
| C14 | C10 | C11 | H110 | 178.7° | 180.0° |
| C14 | C10 | C9 | H9 | 39.3° | 175.3° |
| N1 | C14 | C10 | C11 | 1.9° | 0.0° |
| C14 | N1 | C13 | C12 | 1.6° | 0.1° |
| C14 | N1 | C13 | H130 | 178.4° | 180.0° |
| C10 | C11 | C12 | H110 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.0° | 0.0° |
| C11 | C10 | C14 | H14 | 178.1° | 179.8° |
| C11 | C10 | C9 | H9 | 145.0° | 4.8° |
| C10 | C11 | C12 | H120 | 179.0° | 180.0° |
| N1 | C13 | C12 | C11 | 1.2° | 0.1° |
| N1 | C13 | C12 | H130 | 180.0° | 179.9° |
| C13 | N1 | C14 | H14 | 178.0° | 179.7° |
| N1 | C13 | C12 | H120 | 178.8° | 180.0° |
| C11 | C12 | C13 | H120 | 180.0° | 180.0° |
| C11 | C12 | C13 | H130 | 178.9° | 180.0° |
| C13 | C12 | C11 | H110 | 179.0° | 180.0° |
| H110 | C11 | C12 | H120 | 1.0° | 0.0° |
| H81 | C8 | H83 | H82 | 120.0° | 120.0° |
| H120 | C12 | C13 | H130 | 1.2° | 0.0° |
| H18 | C18 | C17 | H17 | 0.8° | 0.0° |
| H221 | C22 | C23 | H232 | 158.9° | 167.5° |
| H221 | C22 | C23 | H231 | 39.5° | 48.2° |
| H222 | C22 | C23 | H232 | 40.2° | 46.7° |
| H222 | C22 | C23 | H231 | 79.2° | 72.6° |
| H11 | C1 | H13 | H12 | 120.0° | 120.0° |
